#!/usr/bin/env python

# Sergiievskyi V. MIS MPI 2011
# convert pdb file to 2 files wherer coordinates and atom names are stored
#
# print " usage: ./pdb2xyzAtomname <pdbfile> <xyzfile> <atomnamefile>"

import sys

print " usage: ./pdb2xyzAtomname <pdbfile> <xyzfile> <atomnamefile>"

pdbfile=sys.argv[1]
xyzfile=sys.argv[2]
atomnamefile=sys.argv[3]

fin=open(pdbfile,'r')

lines=fin.readlines();

fin.close();

fxyz=open(xyzfile,'w')
fatomname=open(atomnamefile,'w');

count=0;

for line in lines:
	if line[0:4]!='ATOM':
		continue

	fxyz.write(line[30:54]+"\n")
	atomName = line[12:16];
	
	atomName=atomName.strip()
	fatomname.write(atomName[0]+"\n")
	count=count+1;

fxyz.close();
fatomname.close();

print str(count)+" lines written"

#cat $1 | grep ^ATOM | gawk '{print $3 }' | sed 's/\(.\)\(.*\)/\1/g'  > $3
#cat $1 | grep ^ATOM | gawk '{print $7" "$8" "$9 }'  > $2
